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Theoretical calculations of the aqueous medium effects on the basicities of primary amines

✍ Scribed by Taagepera, M.; DeFrees, D.; Hehre, W. J.; Taft, R. W.


Book ID
126435975
Publisher
American Chemical Society
Year
1980
Tongue
English
Weight
419 KB
Volume
102
Category
Article
ISSN
0002-7863

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Theoretical calculations at the 3-21G and 3-21+G ab initzo levels and at the MNDO and AM1 semiempirical levels of several six-membered nitrogenated heterocycles and their protonated species have been carried out. The 3-21G calculated proton affinities are systematically too high, in relation to the